Back to Search
Molecule
4-Pyridinecarboxylic Acid, 2-Chloro-, Methyl Ester
CAS: 58481-11-1 · C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58481-11-1
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
58481-11-1
SMILES
COC(=O)c1ccnc(Cl)c1
InChI Key
KKOUHTMLFUAAGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
Names and Synonyms
- 4-Pyridinecarboxylic Acid, 2-Chloro-, Methyl Ester Systematic Name
- 4-Pyridinecarboxylic acid, 2-chloro-, methyl ester Synonym
- Methyl 2-chloroisonicotinate Synonym
- Methyl 2-chloro-4-pyridinecarboxylate Synonym
- 2-Chloropyridine-4-carboxylic acid methyl ester Synonym
- 2-Chloroisonicotinic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CN=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKOUHTMLFUAAGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33-34 °C | CAS Common Chemistry |
| Name | 4-Pyridinecarboxylic acid, 2-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.5215999999999998 | RDKit |
| 1.5216 | RDKit | |
| Molar Refractivity | 40.586500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.008706112 g/mol | RDKit |
| Boiling Point | 84-88 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
